HEM Structure Comparison Viewer
Compare the original crystal structure against 6 MLIP-relaxed structures and their energies.
Data sourced from the ASE SQLite HEM molecular crystal database.
1 Interactive Structure Viewer (JSmol)
2 Lattice & Energy Comparison
Best match is the relaxed method with the lowest lattice-deviation score versus Original: average relative deviation of a/b/c plus angular deviation of alpha/beta/gamma normalized by 180 degrees. Energies are not used because methods are not on the same scale.
| Method | Space Group | a (Å) | b (Å) | c (Å) | α (°) | β (°) | γ (°) | Energy | Match Score | CIF |
|---|---|---|---|---|---|---|---|---|---|---|
| Original | P21/c (14) | 8.966 | 11.088 | 19.206 | 90.00 | 103.88 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 8.711 | 10.751 | 18.435 | 90.00 | 103.02 | 90.00 | -1211.267 eV | 1.73% | Download CIF |
| MACE-OFF | P21/c (14) | 8.724 | 10.858 | 19.087 | 90.00 | 103.06 | 90.00 | -135338.856 kJ/mol | 0.97% | Download CIF |
| UMA Best | P21/c (14) | 8.968 | 11.091 | 19.216 | 90.00 | 103.89 | 90.00 | -1204.296 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 8.515 | 11.255 | 17.688 | 90.00 | 103.26 | 90.00 | -1211.368 eV | 2.46% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 8.594 | 11.371 | 18.457 | 90.00 | 104.80 | 90.00 | -135338.846 kJ/mol | 1.85% | Download CIF |
| GAFF+UMA | P21/c (14) | 8.736 | 11.641 | 18.599 | 90.00 | 104.59 | 90.00 | -1204.222 eV | 1.85% | Download CIF |
Energies are shown in their native units from the ASE database; MACE-OFF and GAFF+MACE-OFF are reported in kJ/mol, while the other methods are in eV. Values rounded.